A series of bacteriochlorin bisimides having different metal ions was designed. Their structural properties, quantum chemistry reactivity indices, optical, and photovoltaic behaviors were analyzed through density functional theory calculations. Also, the current-voltage characteristics were obtained and analyzed. The results indicate that a decrease in electrophilicity enhances the electron-driving force. A greater exciton radius of the dyes accelerates the rate of the dissociation of hole and electron, while, higher electronic chemical potential leads to an improvement in the interfacial phenomena between the dye and semiconductor that increase the final efficiency. The simulated absorption spectra indicate all designed dyes cover the UV-IR region. Obtained theoretical current-voltage characteristics show that changing metal ions impact power conversion efficiency through the short circuit current density more than open-circuit voltage and fill factor. Highest the short circuit current density is dedicated to CaBC-I2. In general, a large number of correlations between photovoltaic properties and quantum chemistry parameters with solar cell efficiency were investigated and analyzed. Based on the power conversion efficiency, CaBC-I2 as a photosensitizer is proposed as a good candidate to be used in dye-sensitized solar cells.

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